Binding information for 4od9_ligand_4_81.mol2(FDBF03586)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4od9_ligand_4_81.mol2 | 4od9 | 0.924528 | -6.26 | C(=O)(NCc1cc(OC)ccc1)C | 13 |
Structure and binding mode of 4od9_ligand_4_81.mol2(FDBF03586)
Important binding residues for 4od9_ligand_4_81.mol2(FDBF03586)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4od9 | TYR78 | -0.60 | -1.29 | -1.89 | 0.95 | -0.94 |
| 4od9 | GLY79 | -1.44 | -3.16 | -4.6 | 2.16 | -2.44 |
| 4od9 | SER80 | -0.63 | -0.08 | -0.71 | 0.27 | -0.44 |
| 4od9 | THR234 | -0.79 | -2.18 | -2.97 | 1.20 | -1.77 |
| 4od9 | VAL238 | -0.51 | -0.83 | -1.34 | 1.03 | -0.31 |
| 4od9 | MET309 | -1.17 | -0.31 | -1.48 | 0.27 | -1.21 |
| 4od9 | ILE311 | -0.53 | 0.03 | -0.5 | -0.08 | -0.58 |
| 4od9 | ILE320 | -0.82 | 0.18 | -0.64 | -0.29 | -0.93 |
